1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone

C12H17NO3 — CID 171881183

IUPAC1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C(O)C(O)CCN)cc1
InChIInChI=1S/C12H17NO3/c1-8(14)9-2-4-10(5-3-9)12(16)11(15)6-7-13/h2-5,11-12,15-16H,6-7,13H2,1H3
InChIKeyWLFVWYQZDHXZFN-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.63
Rot. Bonds5

About 1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone

1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone (PubChem CID 171881183) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone
PubChem CID171881183
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C(O)C(O)CCN)cc1
InChIInChI=1S/C12H17NO3/c1-8(14)9-2-4-10(5-3-9)12(16)11(15)6-7-13/h2-5,11-12,15-16H,6-7,13H2,1H3
InChIKeyWLFVWYQZDHXZFN-UHFFFAOYSA-N
XLogP0.63
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone
CID 171881746
1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
CID 171881579
4-amino-1-(4-bromophenyl)butane-1,2-diol
CID 171882308
1-[4-(2-amino-1,3-dihydroxypropyl)phenyl]ethanone
CID 23570467
methyl (E)-3-[4-(4-amino-1,2-dihydroxybutyl)phenyl]prop-2-enoate
CID 171882116
1-[4-(dihydroxymethyl)phenyl]ethanone
CID 66714715
4-(4-bromo-1,2-dihydroxybutyl)benzamide
CID 171892136
4-amino-1-[4-(4-aminophenoxy)phenyl]butane-1,2-diol
CID 171882277
3-(4-amino-1,2-dihydroxybutyl)benzamide
CID 171881383
2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881708
1-[3-[4-(3-amino-1-hydroxypropyl)phenyl]-4-chlorophenyl]ethanone
CID 110447559
1-[4-(1-amino-3-hydroxypropyl)phenyl]ethanone
CID 170874851

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone?
The IUPAC name of 1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone (CID 171881183) is 1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone is CC(=O)c1ccc(C(O)C(O)CCN)cc1.
What is the InChIKey of 1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone?
The InChIKey is WLFVWYQZDHXZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8(14)9-2-4-10(5-3-9)12(16)11(15)6-7-13/h2-5,11-12,15-16H,6-7,13H2,1H3.
What are the key properties of 1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone?
1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone has a molecular weight of 223.27 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone is sourced from PubChem (CID 171881183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).